smiles
string | label
int64 |
|---|---|
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3
| 0
|
c1c(cccc1)COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)CC1CCCCC1)[C@@H](C)OC(C)(C)C
| 1
|
C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O
| 0
|
CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)N)C(=O)CN3C4=CC=CC=C4N=N3
| 1
|
CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)C)O
| 1
|
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C
| 0
|
N1(CCC(C(=O)N(C(C)C)C)CC1)C(=O)C
| 1
|
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
| 0
|
C[C@@H](CNS(=O)(=O)C(C)C)C1=CC=C(C=C1)C2=CC=C(C=C2)CCNS(=O)(=O)C
| 1
|
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.O.Cl
| 1
|
COC1=CC=C(C=C1)C2C(C(=NN2C(=O)CCl)C3=CNC4=CC=CC=C43)O
| 1
|
Cn5ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc1ccccc12)c4ccc(NC(=O)C3CCC3)cc4)c5
| 1
|
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
| 0
|
CCN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=C3)C
| 1
|
CC1CCCC(N1NC(=S)NC2=CC=C(C=C2)OC(F)F)C
| 1
|
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
| 0
|
Cc2ccc1S[Zn]Nc1c2
| 1
|
CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC
| 1
|
C1CNCCN1
| 0
|
C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl
| 0
|
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4
| 1
|
C[C@]12[C@@H]3[C@H]([C@H](N1C(=O)N(C2=O)C4=CC(=CC=C4)Br)C5=CC=C(C=C5)Cl)C(=O)N(C3=O)C6CCCCC6
| 1
|
C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]
| 0
|
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
| 0
|
C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O
| 0
|
COC1=CC(=CC(=C1OC)OC)NC(=O)C2=CC(=NN=C2Cl)Cl
| 1
|
N(c1ccc(C)s1)C(=O)Nc1cccnc1
| 1
|
C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
| 0
|
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
| 0
|
CC1=CC=CC=C1NCC2=C3C=CC=NC3=C(C=C2)O
| 1
|
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
| 1
|
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
| 0
|
Cn4nc(c3ccc(c2ccnc(SCC(=O)Nc1ccc(Cl)cc1)n2)s3)cc4C(F)(F)F
| 1
|
CC1=C(C=C(C=C1)NC2=NC(=C(C(=N2)N3CCOCC3)[N+](=O)[O-])N)C
| 1
|
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O
| 0
|
N1(CCN(C(=O)CC2=CN=C3[C@@H]2C=CC=N3)CC1)C
| 1
|
CC(C(=O)NCC(=O)O)S
| 0
|
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
| 0
|
C1=CC=C(C(=C1)C(=O)O)NC2=C(C=CC(=C2)Cl)C(=O)O
| 0
|
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)OC)OC
| 0
|
CNCCC1=CC=CC=N1
| 0
|
C1=NNC2=C1C(=O)NC=N2
| 0
|
c1c(ccc(NCC)n1)C#N
| 1
|
O=C(Oc1cncc(Cl)c1)c3ccc(c2ccc(Cl)cc2)o3
| 1
|
C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)O)O
| 0
|
CC(C[N+](C)(C)C)OC(=O)N
| 0
|
CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32
| 0
|
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C
| 0
|
C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54
| 0
|
C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC3=CC=C(C=C3)OC(F)F)[N+](=O)[O-]
| 1
|
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CF
| 1
|
COC1=CC=C(C=C1)C(C2=C(C(=O)C=C(O2)CO)O)C3=C(C(=O)C=C(O3)CO)O
| 1
|
C1=CC=C(C=C1)C2C=CC(C3C2C(=O)N(C3=O)C4=CN=CC=C4)C5=CC=CC=C5
| 1
|
CC1C2=CC=CC=C2CCN1C3=NC(=NC4=C3C=CC=C4OC)NC5=C(C=C(C=C5)F)C
| 1
|
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)O)C3=CC=C(C=C3)OS(=O)(=O)O
| 0
|
COC1=CC(=CC(=C1OC)OC)NC(=O)C2CC(=NO2)C3=CC(=CC=C3)Br
| 1
|
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
| 0
|
CCCCNC(=S)NC(=O)C1=CC=CC=C1Br
| 1
|
CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F
| 1
|
C1=CC=C(C(=C1)C(=O)NN2C(=O)/C(=C/C3=CC=C(C=C3)O)/SC2=S)O
| 1
|
Cc1noc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3C)s2)c1[N+](=O)[O-]
| 1
|
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
| 0
|
COC1=CC=CC=C1N(CC(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC)S(=O)(=O)C3=CC=CC=C3
| 1
|
CCCCCCCCCCCC(=O)OCC(CO)O
| 0
|
C1=CC=C(C=C1)/C=C/C=N/NC(=S)N
| 1
|
CC1=CC=C(C=C1)C(=O)NC(=C(Cl)Cl)S(=O)(=O)C2=CC=CC=C2
| 0
|
C[C@@H](NC(=O)c1c(C)ccc(NC2CNC2)c1)c1cccc(c2ccc(CNC(=O)C)s2)c1
| 1
|
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC(=O)NC4=CC=CC=C43
| 1
|
CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C(=O)O
| 0
|
CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N
| 0
|
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)C3=CC(=O)NC4=CC=CC=C43
| 1
|
N(C(=O)c1cc(ccc1C)C(NO)NO)[C@@H](c1cccc2c1cccc2)C
| 1
|
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N/O)/CC[C@H]34
| 0
|
CCCCC1=CC=C(C=C1)NC(=S)NN2CCOCC2
| 1
|
C(=O)(Nc1ccccc1)N1CCC(C(=O)N)CC1
| 1
|
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
| 1
|
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O
| 0
|
C1=CC=C(C(=C1)C(=O)OC2=CN=CC=C2)[N+](=O)[O-]
| 1
|
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
| 0
|
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
| 0
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=C(C[C@]34C)C=NO5
| 0
|
CC1=C(C=CC=C1Cl)NC(=S)NCC2=CC=CS2
| 1
|
CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O
| 0
|
C1=CC(=C(C=C1Cl)Cl)CN2C=CSC2=NC(=O)CCl
| 1
|
C[C@@H](N1CC[C@@H](C(=O)NCc2cccc(NC(=O)C)c2)CC1)c1cccc2c1cccc2
| 1
|
CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
| 1
|
C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)OCCO)/CCCl
| 0
|
C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)O
| 1
|
N1(CCN(C(=O)C)CC1)S(=O)(=O)c1ccc(s1)Cl
| 1
|
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
| 0
|
CC1=CC(=C(C(=C1)C)S(=O)(=O)/N=C/2\C=C(C(=O)C3=CC=CC=C32)NC4=CC=C(C=C4)C(=O)O)C
| 1
|
CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21
| 1
|
CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O[C@@](O2)(C)C6=CC=CC=C6
| 0
|
n1c2ccccc2[nH]c1CS(=O)(=O)C
| 1
|
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCC(=O)N(C)C)C(C)C
| 1
|
C1C[C@@]2(CN(c3cnccn3)CC2)CO1
| 1
|
CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
| 1
|
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
| 0
|
COC1=CC=CC=C1C(=O)NC2=NC3=CC=CC=C3S2
| 1
|
C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)SCC(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C#N
| 1
|
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